4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide

C19H19N3O3S — CID 2156471

IUPAC4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-12-7-8-14(11-17(12)22(24)25)19(23)20-9-10-26-18-13(2)21-16-6-4-3-5-15(16)18/h3-8,11,21H,9-10H2,1-2H3,(H,20,23)
InChIKeyAGMGENGONYQXHT-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.22
Rot. Bonds6

About 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide

4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 2156471) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide
PubChem CID2156471
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3S/c1-12-7-8-14(11-17(12)22(24)25)19(23)20-9-10-26-18-13(2)21-16-6-4-3-5-15(16)18/h3-8,11,21H,9-10H2,1-2H3,(H,20,23)
InChIKeyAGMGENGONYQXHT-UHFFFAOYSA-N
XLogP4.22
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide (CID 2156471) is 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide is Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is AGMGENGONYQXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-7-8-14(11-17(12)22(24)25)19(23)20-9-10-26-18-13(2)21-16-6-4-3-5-15(16)18/h3-8,11,21H,9-10H2,1-2H3,(H,20,23).
What are the key properties of 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide?
4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 369.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 2156471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).